! Pwscf input file created with ciftopw.py ! Compound: As2Se3 &control calculation = 'bands' prefix = 'As2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1152225206968271 celldm(2) = 1.0000000000000000 celldm(3) = 1.3414449453546327 celldm(4) = 0.0839499790916830 celldm(5) = 0.0839499790916830 celldm(6) = 0.8555777812609967 nat = 10 ntyp = 2 ecutwfc = 23.00000000 ecutrho = 118.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 337 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.10416667 0.10416667 -0.00000000 1.0 0.12500000 0.12500000 0.00000000 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